4-[(1-cyclopentylpiperidin-4-yl)oxy]-3-methoxy-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]benzamide

• ChemBase编号: 397175
• 分子式: C23H32N4O4
• 平均质量: 428.52458
• 单一同位素质量: 428.24235552
• SMILES: c1(nonc1C)CN(C(=O)c1cc(c(OC2CCN(CC2)C2CCCC2)cc1)OC)C
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C1CCCC1)C(=O)N(Cc1nonc1C)C
• InChI: InChI=1S/C23H32N4O4/c1-16-20(25-31-24-16)15-26(2)23(28)17-8-9-21(22(14-17)29-3)30-19-10-12-27(13-11-19)18-6-4-5-7-18/h8-9,14,18-19H,4-7,10-13,15H2,1-3H3
• InChIKey: VSCBJYBHHXKSQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-cyclopentylpiperidin-4-yl)oxy]-3-methoxy-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]benzamide
• IUPAC传统名: 4-[(1-cyclopentylpiperidin-4-yl)oxy]-3-methoxy-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]benzamide
• 别名: 4-[(1-cyclopentyl-4-piperidinyl)oxy]-3-methoxy-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]benzamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.49911
• LogD (pH = 7.4): -0.15187386
• Log P: 1.8635641
• 摩尔折射率: 118.773 cm^3
• 极化性: 45.022507 Å^3
• 极化表面积: 80.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.2
• LOG S: -2.9
• 极化表面积: 80.93 Å^2
• 可自由旋转的化学键: 6